2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine

C19H32ClN3O3 — CID 111969163

IUPAC2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(CC)Oc1ccccc1Cl)NCCCOCCOC
InChIInChI=1S/C19H32ClN3O3/c1-4-16(26-18-10-7-6-9-17(18)20)15-23-19(21-5-2)22-11-8-12-25-14-13-24-3/h6-7,9-10,16H,4-5,8,11-15H2,1-3H3,(H2,21,22,23)
InChIKeyDCOAYFAMAGGAEE-UHFFFAOYSA-N
MW385.94 g/mol
LogP3.11
Rot. Bonds13

About 2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine

2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine (PubChem CID 111969163) has the molecular formula C19H32ClN3O3 and a molecular weight of 385.94 g/mol. Its IUPAC name is 2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
PubChem CID111969163
Molecular FormulaC19H32ClN3O3
Molecular Weight385.94 g/mol
Exact Mass385.21
IUPAC Name2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(CC)Oc1ccccc1Cl)NCCCOCCOC
InChIInChI=1S/C19H32ClN3O3/c1-4-16(26-18-10-7-6-9-17(18)20)15-23-19(21-5-2)22-11-8-12-25-14-13-24-3/h6-7,9-10,16H,4-5,8,11-15H2,1-3H3,(H2,21,22,23)
InChIKeyDCOAYFAMAGGAEE-UHFFFAOYSA-N
XLogP3.11
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111494389
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 109475755
2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111491536
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-(2-phenoxypropyl)guanidine
CID 111788822
2-(2,2-diphenylethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111356952
1-ethyl-2-[2-(2-fluorophenoxy)butyl]-3-(2-methoxyethyl)guanidine
CID 111968011
1-ethyl-3-(2-methoxyethyl)-2-(2-phenoxybutyl)guanidine;hydroiodide
CID 111560738
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111174315
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326006
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(3-methoxypropyl)guanidine
CID 111494506
2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404535
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406614

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine?
The IUPAC name of 2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine (CID 111969163) is 2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine.
What is the SMILES notation for 2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine?
The canonical SMILES for 2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine is CCN/C(=N\CC(CC)Oc1ccccc1Cl)NCCCOCCOC.
What is the InChIKey of 2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine?
The InChIKey is DCOAYFAMAGGAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClN3O3/c1-4-16(26-18-10-7-6-9-17(18)20)15-23-19(21-5-2)22-11-8-12-25-14-13-24-3/h6-7,9-10,16H,4-5,8,11-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine?
2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine has a molecular weight of 385.94 g/mol, XLogP of 3.11, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine is sourced from PubChem (CID 111969163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).